CID 5272227

Chembl424801

Structural Information

Molecular Formula
C23H19FN4OS
SMILES
CC(C1=CC=C(C=C1)C#N)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C23H19FN4OS/c1-15(17-8-6-16(14-25)7-9-17)26-23(30)28-19-12-10-18(11-13-19)27-22(29)20-4-2-3-5-21(20)24/h2-13,15H,1H3,(H,27,29)(H2,26,28,30)
InChIKey
QHEYRSYAQFNEQH-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

418.12637 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 211.6
[M+Na]+ 441.11559 218.1
[M-H]- 417.11909 217.1
[M+NH4]+ 436.16019 219.3
[M+K]+ 457.08953 210.0
[M+H-H2O]+ 401.12363 194.7
[M+HCOO]- 463.12457 224.4
[M+CH3COO]- 477.14022 238.7
[M+Na-2H]- 439.10104 209.3
[M]+ 418.12582 203.9
[M]- 418.12692 203.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe